2-methylpropyl hydrogen sulfate;prop-2-enamide

C7H15NO5S — CID 175239758

IUPAC2-methylpropyl hydrogen sulfate;prop-2-enamide
SMILESC=CC(N)=O.CC(C)COS(=O)(=O)O
InChIInChI=1S/C4H10O4S.C3H5NO/c1-4(2)3-8-9(5,6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,5,6,7);2H,1H2,(H2,4,5)
InChIKeyFGTWCAGGCYJVRC-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.12
Rot. Bonds4

About 2-methylpropyl hydrogen sulfate;prop-2-enamide

2-methylpropyl hydrogen sulfate;prop-2-enamide (PubChem CID 175239758) has the molecular formula C7H15NO5S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-methylpropyl hydrogen sulfate;prop-2-enamide.

Molecular Properties

Compound Name2-methylpropyl hydrogen sulfate;prop-2-enamide
PubChem CID175239758
Molecular FormulaC7H15NO5S
Molecular Weight225.27 g/mol
Exact Mass225.07
IUPAC Name2-methylpropyl hydrogen sulfate;prop-2-enamide
SMILESC=CC(N)=O.CC(C)COS(=O)(=O)O
InChIInChI=1S/C4H10O4S.C3H5NO/c1-4(2)3-8-9(5,6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,5,6,7);2H,1H2,(H2,4,5)
InChIKeyFGTWCAGGCYJVRC-UHFFFAOYSA-N
XLogP0.12
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-methylpropyl hydrogen sulfate;prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropane-1-sulfonyl chloride;prop-2-enamide
CID 88653210
ethane-1,2-diol;ethene;ethoxyethane;2-methylpropyl hydrogen sulfate
CID 173150876
azane;2-methylpropyl N-prop-2-enoylsulfamate
CID 174864475
(2-amino-4-methylpentyl) hydrogen sulfate
CID 73425010
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
6-methylheptyl prop-2-enoate;prop-2-enamide
CID 6452299
prop-2-enamide;ruthenium
CID 90254548
3-methylbutanoic acid;prop-2-enamide
CID 146306740
3-[tris(2-methylpropoxy)silyl]propyl prop-2-enoate
CID 139908438
propane-1,2-diol;prop-2-enamide
CID 135223311
[3-methyl-2-(sulfooxymethyl)butyl] hydrogen sulfate
CID 155613480
2-aminoethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174928512

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl hydrogen sulfate;prop-2-enamide?
The IUPAC name of 2-methylpropyl hydrogen sulfate;prop-2-enamide (CID 175239758) is 2-methylpropyl hydrogen sulfate;prop-2-enamide.
What is the SMILES notation for 2-methylpropyl hydrogen sulfate;prop-2-enamide?
The canonical SMILES for 2-methylpropyl hydrogen sulfate;prop-2-enamide is C=CC(N)=O.CC(C)COS(=O)(=O)O.
What is the InChIKey of 2-methylpropyl hydrogen sulfate;prop-2-enamide?
The InChIKey is FGTWCAGGCYJVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4S.C3H5NO/c1-4(2)3-8-9(5,6)7;1-2-3(4)5/h4H,3H2,1-2H3,(H,5,6,7);2H,1H2,(H2,4,5).
What are the key properties of 2-methylpropyl hydrogen sulfate;prop-2-enamide?
2-methylpropyl hydrogen sulfate;prop-2-enamide has a molecular weight of 225.27 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl hydrogen sulfate;prop-2-enamide is sourced from PubChem (CID 175239758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).